#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/05/2200541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200541
loop_
_publ_author_name
'Liang, Yucang'
'Hong, Maochun'
'Cao, Rong'
'Shi, Qian'
_publ_section_title
;
 Bis(pyridine-2,4-dicarboxylato)copper(II) dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m380
_journal_page_last               m381
_journal_paper_doi               10.1107/S1600536801011333
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C7 H4 N O4)2], 2H2 O'
_chemical_formula_moiety         'C14 H8 Cu N2 O8, 2H2 O'
_chemical_formula_sum            'C14 H12 Cu N2 O10'
_chemical_formula_weight         431.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.67(3)
_cell_angle_beta                 82.67(3)
_cell_angle_gamma                85.04(3)
_cell_formula_units_Z            2
_cell_length_a                   7.212(3)
_cell_length_b                   10.139(3)
_cell_length_c                   11.337(5)
_cell_measurement_reflns_used    4087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.88
_cell_volume                     787.9(5)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'XPREP (Siemens, 1994)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .987
_diffrn_measured_fraction_theta_max .987
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0169
_diffrn_reflns_av_sigmaI/netI    .0345
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4087
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  .944
_exptl_absorpt_correction_T_min  .586
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             438
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .04
_refine_diff_density_max         .609
_refine_diff_density_min         -.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_gt           .0355
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0527P)²+0.4456P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0978
_reflns_number_gt                2345
_reflns_number_total             2754
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn6019.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        787.8(5)
_cod_database_code               2200541
_cod_database_fobs_code          2200541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu 1.27541(5) 1.49224(3) .25191(3) .03307(15) Uani d . 1 . . Cu
O1 1.2538(3) 1.4647(2) .43016(17) .0368(5) Uani d . 1 . . O
O2 1.2721(3) 1.5772(2) .56913(18) .0444(5) Uani d . 1 . . O
O3 1.6457(4) 2.0310(2) .3902(2) .0534(6) Uani d . 1 . . O
O4 1.5974(4) 2.1257(2) .1930(2) .0534(6) Uani d D 1 . . O
H4A 1.607(6) 2.211(3) .208(4) .081(14) Uiso d D 1 . . H
O5 1.2745(3) 1.5269(2) .07431(17) .0355(5) Uani d . 1 . . O
O6 1.1984(3) 1.4340(2) -.06682(18) .0394(5) Uani d . 1 . . O
O7 .9924(4) .8422(2) .3087(2) .0517(6) Uani d D 1 . . O
H7A .979(6) .760(3) .291(4) .079(14) Uiso d D 1 . . H
O8 1.0782(5) .9119(3) .1063(3) .0798(10) Uani d . 1 . . O
O01 .9524(3) 1.6088(2) .26439(19) .0358(5) Uani d D 1 . . O
H01A .907(5) 1.615(4) .193(2) .062(12) Uiso d D 1 . . H
H01B .869(4) 1.555(3) .322(3) .064(12) Uiso d D 1 . . H
O02 1.6122(3) 1.3612(2) .2347(2) .0435(5) Uani d D 1 . . O
H02A 1.646(5) 1.362(4) .309(2) .063(12) Uiso d D 1 . . H
H02B 1.686(5) 1.423(3) .176(3) .064(12) Uiso d D 1 . . H
N1 1.3952(3) 1.6618(2) .2473(2) .0288(5) Uani d . 1 . . N
N2 1.1834(3) 1.3128(2) .2575(2) .0300(5) Uani d . 1 . . N
C11 1.2989(4) 1.5657(3) .4626(2) .0307(6) Uani d . 1 . . C
C12 1.3909(4) 1.6795(3) .3611(2) .0280(6) Uani d . 1 . . C
C13 1.4613(4) 1.7935(3) .3799(3) .0312(6) Uani d . 1 . . C
H13A 1.4584 1.8035 .4592 .037 Uiso calc R 1 . . H
C14 1.5364(4) 1.8928(3) .2778(3) .0301(6) Uani d . 1 . . C
C15 1.5437(4) 1.8727(3) .1610(3) .0345(6) Uani d . 1 . . C
H15A 1.5969 1.9368 .0918 .041 Uiso calc R 1 . . H
C16 1.4709(4) 1.7564(3) .1490(2) .0323(6) Uani d . 1 . . C
H16A 1.4744 1.7433 .0708 .039 Uiso calc R 1 . . H
C17 1.6002(4) 2.0233(3) .2941(3) .0359(7) Uani d . 1 . . C
C21 1.2142(4) 1.4312(3) .0412(2) .0306(6) Uani d . 1 . . C
C22 1.1656(4) 1.3025(3) .1436(2) .0280(6) Uani d . 1 . . C
C23 1.1163(4) 1.1824(3) .1244(3) .0327(6) Uani d . 1 . . C
H23A 1.1007 1.1779 .0455 .039 Uiso calc R 1 . . H
C24 1.0903(4) 1.0683(3) .2259(3) .0340(6) Uani d . 1 . . C
C25 1.1122(4) 1.0791(3) .3419(3) .0364(7) Uani d . 1 . . C
H25A 1.0970 1.0032 .4104 .044 Uiso calc R 1 . . H
C26 1.1566(5) 1.2032(3) .3555(3) .0378(7) Uani d . 1 . . C
H26A 1.1682 1.2109 .4340 .045 Uiso calc R 1 . . H
C27 1.0492(5) .9338(3) .2068(3) .0409(7) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Cu O1 . . 174.94(9) yes
O5 Cu N2 . . 83.63(9) yes
O1 Cu N2 . . 96.47(9) yes
O5 Cu N1 . . 97.05(9) yes
O1 Cu N1 . . 83.40(9) yes
N2 Cu N1 . . 173.73(10) yes
C11 O1 Cu . . 114.43(17) yes
C11 O2 O02 . 2_886 151.7(2) ?
C11 O2 O01 . 2_786 116.58(19) ?
O02 O2 O01 2_886 2_786 87.39(9) ?
C17 O4 O02 . 1_565 112.48(19) ?
C17 O4 H4A . . 112(3) ?
O02 O4 H4A 1_565 . 2(3) ?
C21 O5 Cu . . 114.81(17) yes
C21 O6 O02 . 2_885 112.72(19) ?
C21 O6 O01 . 2_785 159.0(2) ?
O02 O6 O01 2_885 2_785 86.75(9) ?
C27 O7 O01 . 1_545 110.48(19) ?
C27 O7 H7A . . 109(3) ?
O01 O7 H7A 1_545 . 1(3) ?
H01A O01 H01B . . 102(3) ?
H02A O02 H02B . . 106(3) ?
C16 N1 C12 . . 119.6(2) ?
C16 N1 Cu . . 128.61(19) yes
C12 N1 Cu . . 111.75(18) yes
C26 N2 C22 . . 119.7(2) ?
C26 N2 Cu . . 128.11(19) yes
C22 N2 Cu . . 111.84(18) yes
O2 C11 O1 . . 124.8(3) ?
O2 C11 C12 . . 119.2(2) ?
O1 C11 C12 . . 116.0(2) ?
N1 C12 C13 . . 121.9(2) ?
N1 C12 C11 . . 113.7(2) ?
C13 C12 C11 . . 124.4(2) ?
C12 C13 C14 . . 118.5(2) ?
C12 C13 H13A . . 120.7 ?
C14 C13 H13A . . 120.7 ?
C13 C14 C15 . . 119.3(2) ?
C13 C14 C17 . . 119.8(3) ?
C15 C14 C17 . . 120.9(3) ?
C16 C15 C14 . . 119.1(3) ?
C16 C15 H15A . . 120.4 ?
C14 C15 H15A . . 120.4 ?
N1 C16 C15 . . 121.5(3) ?
N1 C16 H16A . . 119.2 ?
C15 C16 H16A . . 119.2 ?
O3 C17 O4 . . 124.9(3) ?
O3 C17 C14 . . 122.7(3) ?
O4 C17 C14 . . 112.4(3) ?
O6 C21 O5 . . 125.0(3) ?
O6 C21 C22 . . 119.0(2) ?
O5 C21 C22 . . 115.9(2) ?
N2 C22 C23 . . 121.9(2) ?
N2 C22 C21 . . 113.7(2) ?
C23 C22 C21 . . 124.3(2) ?
C22 C23 C24 . . 118.3(3) ?
C22 C23 H23A . . 120.8 ?
C24 C23 H23A . . 120.8 ?
C25 C24 C23 . . 119.3(3) ?
C25 C24 C27 . . 121.1(3) ?
C23 C24 C27 . . 119.5(3) ?
C26 C25 C24 . . 119.6(3) ?
C26 C25 H25A . . 120.2 ?
C24 C25 H25A . . 120.2 ?
N2 C26 C25 . . 121.1(3) ?
N2 C26 H26A . . 119.5 ?
C25 C26 H26A . . 119.5 ?
O8 C27 O7 . . 124.2(3) ?
O8 C27 C24 . . 121.8(3) ?
O7 C27 C24 . . 113.8(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O5 . 1.945(2) yes
Cu O1 . 1.948(2) yes
Cu N2 . 1.972(2) yes
Cu N1 . 1.975(2) yes
O1 C11 . 1.260(3) ?
O2 C11 . 1.235(3) ?
O2 O02 2_886 2.716(3) yes
O2 O01 2_786 2.736(3) yes
O3 C17 . 1.202(4) ?
O4 C17 . 1.313(4) ?
O4 O02 1_565 2.575(3) yes
O4 H4A . .939(19) ?
O5 C21 . 1.262(3) ?
O6 C21 . 1.236(3) ?
O6 O02 2_885 2.721(3) yes
O6 O01 2_785 2.764(3) yes
O7 C27 . 1.306(4) ?
O7 O01 1_545 2.600(3) yes
O7 H7A . .929(19) ?
O8 C27 . 1.210(4) ?
O01 H01A . .900(19) ?
O01 H01B . .918(19) ?
O02 H02A . .908(19) ?
O02 H02B . .920(19) ?
N1 C16 . 1.339(4) ?
N1 C12 . 1.347(3) ?
N2 C26 . 1.340(4) ?
N2 C22 . 1.347(3) ?
C11 C12 . 1.512(4) ?
C12 C13 . 1.381(4) ?
C13 C14 . 1.387(4) ?
C13 H13A . .9300 ?
C14 C15 . 1.390(4) ?
C14 C17 . 1.504(4) ?
C15 C16 . 1.379(4) ?
C15 H15A . .9300 ?
C16 H16A . .9300 ?
C21 C22 . 1.516(4) ?
C22 C23 . 1.378(4) ?
C23 C24 . 1.390(4) ?
C23 H23A . .9300 ?
C24 C25 . 1.379(4) ?
C24 C27 . 1.499(4) ?
C25 C26 . 1.378(4) ?
C25 H25A . .9300 ?
C26 H26A . .9300 ?
